(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid

C15H27N3O7 — CID 130425498

IUPAC(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESCC(C)NCCCC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C15H27N3O7/c1-9(2)16-8-4-3-5-10(13(21)22)17-15(25)18-11(14(23)24)6-7-12(19)20/h9-11,16H,3-8H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H2,17,18,25)/t10-,11+/m0/s1
InChIKeyBIXRSMSPBBUYDA-WDEREUQCSA-N
MW361.40 g/mol
LogP0.23
Rot. Bonds13

About (2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid

(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid (PubChem CID 130425498) has the molecular formula C15H27N3O7 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
PubChem CID130425498
Molecular FormulaC15H27N3O7
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESCC(C)NCCCC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C15H27N3O7/c1-9(2)16-8-4-3-5-10(13(21)22)17-15(25)18-11(14(23)24)6-7-12(19)20/h9-11,16H,3-8H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H2,17,18,25)/t10-,11+/m0/s1
InChIKeyBIXRSMSPBBUYDA-WDEREUQCSA-N
XLogP0.23
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
tetrakis(carbon dioxide);bis((2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid);bis((2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid)
CID 158723521
(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid
CID 61160968
bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane
CID 161121037
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid
CID 163881420
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid (CID 130425498) is (2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid is CC(C)NCCCC[C@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is BIXRSMSPBBUYDA-WDEREUQCSA-N. The full InChI is InChI=1S/C15H27N3O7/c1-9(2)16-8-4-3-5-10(13(21)22)17-15(25)18-11(14(23)24)6-7-12(19)20/h9-11,16H,3-8H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H2,17,18,25)/t10-,11+/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid?
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 361.40 g/mol, XLogP of 0.23, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 130425498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).