(2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid

C11H16N2O5 — CID 71574743

IUPAC(2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid
SMILESC#CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H16N2O5/c1-2-5-13-9(14)4-3-7(10(15)16)6-8(12)11(17)18/h1,7-8H,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8+/m1/s1
InChIKeyHHHVDWVNPMQYAK-SFYZADRCSA-N
MW256.26 g/mol
LogP-0.98
Rot. Bonds8

About (2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid

(2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid (PubChem CID 71574743) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid
PubChem CID71574743
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid
SMILESC#CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H16N2O5/c1-2-5-13-9(14)4-3-7(10(15)16)6-8(12)11(17)18/h1,7-8H,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8+/m1/s1
InChIKeyHHHVDWVNPMQYAK-SFYZADRCSA-N
XLogP-0.98
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4r)-4-[3-(Methylamino)-3-Oxopropyl]-L-Glutamic Acid
CID 24905647
(4r)-4-{3-[hydroxy(Methyl)amino]-3-Oxopropyl}-L-Glutamic Acid
CID 70789291
(2S,4R)-2-amino-4-(3-(ethylamino)-3-oxopropyl)pentanedioic acid
CID 44568312
(2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid
CID 71574745
(2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid
CID 71574746
(2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid
CID 71574747
[(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium
CID 78225677
(2S,4R)-4-(3-Propylamino-3-oxopropyl)glutamic acid
CID 24905648
[(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium
CID 117072005
2-(Acetamidomethyl)-3-[amino(carboxy)methyl]cyclopropane-1-carboxylic acid
CID 18343195
2-Amino-3-(2-oxopiperidin-3-yl)propanoic acid
CID 22247801
(2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
CID 22976941

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid (CID 71574743) is (2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid is C#CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid?
The InChIKey is HHHVDWVNPMQYAK-SFYZADRCSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-2-5-13-9(14)4-3-7(10(15)16)6-8(12)11(17)18/h1,7-8H,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid?
(2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid has a molecular weight of 256.26 g/mol, XLogP of -0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid is sourced from PubChem (CID 71574743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).