(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid

C25H37N3O8 — CID 102001257

IUPAC(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H37N3O8/c1-15(2)12-19(22(31)26-18(24(33)34)10-11-21(29)30)27-23(32)20(13-16(3)4)28-25(35)36-14-17-8-6-5-7-9-17/h5-9,15-16,18-20H,10-14H2,1-4H3,(H,26,31)(H,27,32)(H,28,35)(H,29,30)(H,33,34)/t18-,19-,20-/m0/s1
InChIKeyPDFAOHQYPQACRM-UFYCRDLUSA-N
MW507.58 g/mol
LogP2.29
Rot. Bonds15

About (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid (PubChem CID 102001257) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
PubChem CID102001257
Molecular FormulaC25H37N3O8
Molecular Weight507.58 g/mol
Exact Mass507.26
IUPAC Name(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H37N3O8/c1-15(2)12-19(22(31)26-18(24(33)34)10-11-21(29)30)27-23(32)20(13-16(3)4)28-25(35)36-14-17-8-6-5-7-9-17/h5-9,15-16,18-20H,10-14H2,1-4H3,(H,26,31)(H,27,32)(H,28,35)(H,29,30)(H,33,34)/t18-,19-,20-/m0/s1
InChIKeyPDFAOHQYPQACRM-UFYCRDLUSA-N
XLogP2.29
TPSA171.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22696857
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
CID 67335724
CID 67335724
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18299742
4-[[6-amino-2-[[2-[[5-amino-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 19370087
4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
CID 78106116
(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]pentanoic acid
CID 71545293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid (CID 102001257) is (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid?
The InChIKey is PDFAOHQYPQACRM-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-15(2)12-19(22(31)26-18(24(33)34)10-11-21(29)30)27-23(32)20(13-16(3)4)28-25(35)36-14-17-8-6-5-7-9-17/h5-9,15-16,18-20H,10-14H2,1-4H3,(H,26,31)(H,27,32)(H,28,35)(H,29,30)(H,33,34)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid has a molecular weight of 507.58 g/mol, XLogP of 2.29, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 102001257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).