(2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid

C23H39N3O8 — CID 153393635

IUPAC(2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C23H39N3O8/c1-12(2)8-16(20(29)30)24-18(27)14-10-26(22(33)34-23(5,6)7)11-15(14)19(28)25-17(21(31)32)9-13(3)4/h12-17H,8-11H2,1-7H3,(H,24,27)(H,25,28)(H,29,30)(H,31,32)/t14-,15-,16+,17+/m1/s1
InChIKeyDMYYUYHOHIQNBU-NCOADZHNSA-N
MW485.58 g/mol
LogP1.70
Rot. Bonds10

About (2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 153393635) has the molecular formula C23H39N3O8 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID153393635
Molecular FormulaC23H39N3O8
Molecular Weight485.58 g/mol
Exact Mass485.27
IUPAC Name(2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C23H39N3O8/c1-12(2)8-16(20(29)30)24-18(27)14-10-26(22(33)34-23(5,6)7)11-15(14)19(28)25-17(21(31)32)9-13(3)4/h12-17H,8-11H2,1-7H3,(H,24,27)(H,25,28)(H,29,30)(H,31,32)/t14-,15-,16+,17+/m1/s1
InChIKeyDMYYUYHOHIQNBU-NCOADZHNSA-N
XLogP1.70
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

[[(2R)-2-methoxycarbonyl-4-methylpentyl]amino]-[(3S,4R)-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-oxoazanium
CID 153393691
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoic acid
CID 112601946
(2R)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoic acid
CID 103940335
(2S)-4-methyl-2-[[(1R,2S)-2-methylcyclohexanecarbonyl]amino]pentanoic acid
CID 40965426
(2R)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
CID 7679862
(2R)-2-[[2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoic acid
CID 67876270
4-methyl-2-[[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 4839191
(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid
CID 156883840
4-methyl-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]pentanoic acid
CID 114084816
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid (CID 153393635) is (2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is DMYYUYHOHIQNBU-NCOADZHNSA-N. The full InChI is InChI=1S/C23H39N3O8/c1-12(2)8-16(20(29)30)24-18(27)14-10-26(22(33)34-23(5,6)7)11-15(14)19(28)25-17(21(31)32)9-13(3)4/h12-17H,8-11H2,1-7H3,(H,24,27)(H,25,28)(H,29,30)(H,31,32)/t14-,15-,16+,17+/m1/s1.
What are the key properties of (2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 485.58 g/mol, XLogP of 1.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 153393635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).