[(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid

C12H22N4O5 — CID 155071958

IUPAC[(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid
SMILESCC(=O)N[C@@H](CNC(=O)O)C(=O)N[C@@H](C)C[C@H](C)C(N)=O
InChIInChI=1S/C12H22N4O5/c1-6(10(13)18)4-7(2)15-11(19)9(16-8(3)17)5-14-12(20)21/h6-7,9,14H,4-5H2,1-3H3,(H2,13,18)(H,15,19)(H,16,17)(H,20,21)/t6-,7-,9-/m0/s1
InChIKeyPWJVABQTPVATGT-ZKWXMUAHSA-N
MW302.33 g/mol
LogP-1.23
Rot. Bonds8

About [(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid

[(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid (PubChem CID 155071958) has the molecular formula C12H22N4O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid
PubChem CID155071958
Molecular FormulaC12H22N4O5
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Name[(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid
SMILESCC(=O)N[C@@H](CNC(=O)O)C(=O)N[C@@H](C)C[C@H](C)C(N)=O
InChIInChI=1S/C12H22N4O5/c1-6(10(13)18)4-7(2)15-11(19)9(16-8(3)17)5-14-12(20)21/h6-7,9,14H,4-5H2,1-3H3,(H2,13,18)(H,15,19)(H,16,17)(H,20,21)/t6-,7-,9-/m0/s1
InChIKeyPWJVABQTPVATGT-ZKWXMUAHSA-N
XLogP-1.23
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid with MolForge

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Related Compounds

[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(carboxyamino)-1-oxopropan-2-yl]carbamic acid
CID 138591825
[3-acetamido-4-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutyl]carbamic acid
CID 138591769
[(4S)-5-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-4-(cyclopropanecarbonylamino)-5-oxopentyl]carbamic acid
CID 155071950
[3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-(butanoylamino)-3-oxopropyl]carbamic acid
CID 138591553
[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid
CID 138591141
2-acetamido-N-butan-2-yl-3-sulfanylpropanamide
CID 88881098
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 155357209
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903
2-(2-acetamidopropanoylamino)ethylcarbamic acid
CID 19805667
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
2-acetamido-N-(1-methoxypropan-2-yl)-3-sulfanylpropanamide
CID 107768933

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid?
The IUPAC name of [(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid (CID 155071958) is [(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid.
What is the SMILES notation for [(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid?
The canonical SMILES for [(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid is CC(=O)N[C@@H](CNC(=O)O)C(=O)N[C@@H](C)C[C@H](C)C(N)=O.
What is the InChIKey of [(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid?
The InChIKey is PWJVABQTPVATGT-ZKWXMUAHSA-N. The full InChI is InChI=1S/C12H22N4O5/c1-6(10(13)18)4-7(2)15-11(19)9(16-8(3)17)5-14-12(20)21/h6-7,9,14H,4-5H2,1-3H3,(H2,13,18)(H,15,19)(H,16,17)(H,20,21)/t6-,7-,9-/m0/s1.
What are the key properties of [(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid?
[(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid has a molecular weight of 302.33 g/mol, XLogP of -1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetamido-3-[[(2S,4S)-5-amino-4-methyl-5-oxopentan-2-yl]amino]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 155071958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).