3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid

C22H30N4O8 — CID 10254486

IUPAC3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid
SMILESCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NNC(=O)C1OC1C(=O)O
InChIInChI=1S/C22H30N4O8/c1-4-14(19(28)25-26-20(29)16-17(34-16)21(30)31)23-18(27)15(10-12(2)3)24-22(32)33-11-13-8-6-5-7-9-13/h5-9,12,14-17H,4,10-11H2,1-3H3,(H,23,27)(H,24,32)(H,25,28)(H,26,29)(H,30,31)/t14-,15-,16?,17?/m0/s1
InChIKeyKUZLWKDQBVUGFU-JUVOFCAFSA-N
MW478.50 g/mol
LogP0.22
Rot. Bonds11

About 3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid

3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 10254486) has the molecular formula C22H30N4O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is 3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid
PubChem CID10254486
Molecular FormulaC22H30N4O8
Molecular Weight478.50 g/mol
Exact Mass478.21
IUPAC Name3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid
SMILESCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NNC(=O)C1OC1C(=O)O
InChIInChI=1S/C22H30N4O8/c1-4-14(19(28)25-26-20(29)16-17(34-16)21(30)31)23-18(27)15(10-12(2)3)24-22(32)33-11-13-8-6-5-7-9-13/h5-9,12,14-17H,4,10-11H2,1-3H3,(H,23,27)(H,24,32)(H,25,28)(H,26,29)(H,30,31)/t14-,15-,16?,17?/m0/s1
InChIKeyKUZLWKDQBVUGFU-JUVOFCAFSA-N
XLogP0.22
TPSA175.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
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
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
CID 162739110
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(1-oxopentan-2-ylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 53230012

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of 3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid (CID 10254486) is 3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid is CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NNC(=O)C1OC1C(=O)O.
What is the InChIKey of 3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is KUZLWKDQBVUGFU-JUVOFCAFSA-N. The full InChI is InChI=1S/C22H30N4O8/c1-4-14(19(28)25-26-20(29)16-17(34-16)21(30)31)23-18(27)15(10-12(2)3)24-22(32)33-11-13-8-6-5-7-9-13/h5-9,12,14-17H,4,10-11H2,1-3H3,(H,23,27)(H,24,32)(H,25,28)(H,26,29)(H,30,31)/t14-,15-,16?,17?/m0/s1.
What are the key properties of 3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid?
3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 478.50 g/mol, XLogP of 0.22, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 10254486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).