(2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid

C15H27N3O6 — CID 22855171

IUPAC(2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H27N3O6/c1-8(2)11(12(20)17-9(3)13(21)22)18-10(19)7-16-14(23)24-15(4,5)6/h8-9,11H,7H2,1-6H3,(H,16,23)(H,17,20)(H,18,19)(H,21,22)/t9-,11-/m0/s1
InChIKeyIZOIFLNONXRDQN-ONGXEEELSA-N
MW345.40 g/mol
LogP0.24
Rot. Bonds7

About (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid

(2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid (PubChem CID 22855171) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid
PubChem CID22855171
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C15H27N3O6/c1-8(2)11(12(20)17-9(3)13(21)22)18-10(19)7-16-14(23)24-15(4,5)6/h8-9,11H,7H2,1-6H3,(H,16,23)(H,17,20)(H,18,19)(H,21,22)/t9-,11-/m0/s1
InChIKeyIZOIFLNONXRDQN-ONGXEEELSA-N
XLogP0.24
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoic acid
CID 71361691
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18487868
2-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 87405364
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750
tert-butyl N-[2-[[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 5022023
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid (CID 22855171) is (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid?
The InChIKey is IZOIFLNONXRDQN-ONGXEEELSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-8(2)11(12(20)17-9(3)13(21)22)18-10(19)7-16-14(23)24-15(4,5)6/h8-9,11H,7H2,1-6H3,(H,16,23)(H,17,20)(H,18,19)(H,21,22)/t9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 22855171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).