propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate

C10H18N2O4 — CID 87112681

IUPACpropan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)C
InChIInChI=1S/C10H18N2O4/c1-6(2)16-10(15)8(12-7(3)13)4-5-9(11)14/h6,8H,4-5H2,1-3H3,(H2,11,14)(H,12,13)/t8-/m0/s1
InChIKeyORTBQLBYDPCBIV-QMMMGPOBSA-N
MW230.26 g/mol
LogP-0.29
Rot. Bonds6

About propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate

propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate (PubChem CID 87112681) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate
PubChem CID87112681
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Namepropan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)C
InChIInChI=1S/C10H18N2O4/c1-6(2)16-10(15)8(12-7(3)13)4-5-9(11)14/h6,8H,4-5H2,1-3H3,(H2,11,14)(H,12,13)/t8-/m0/s1
InChIKeyORTBQLBYDPCBIV-QMMMGPOBSA-N
XLogP-0.29
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate
CID 87894989
propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449
CID 102601830
CID 102601830
propan-2-yl 2-acetamido-3-hydroxypropanoate
CID 75094884
(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
CID 71355612
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698
3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 88732766
3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 21310250
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683
2-acetamido-5-amino-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 23191188

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate?
The IUPAC name of propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate (CID 87112681) is propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate.
What is the SMILES notation for propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate?
The canonical SMILES for propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate is CC(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate?
The InChIKey is ORTBQLBYDPCBIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-6(2)16-10(15)8(12-7(3)13)4-5-9(11)14/h6,8H,4-5H2,1-3H3,(H2,11,14)(H,12,13)/t8-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate?
propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate has a molecular weight of 230.26 g/mol, XLogP of -0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate is sourced from PubChem (CID 87112681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).