(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid

C16H27N3O7 — CID 170409546

IUPAC(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O
InChIInChI=1S/C16H27N3O7/c1-3-13(21)17-9-5-4-6-12(15(24)25)19-16(26)18-11(10(2)20)7-8-14(22)23/h11-12H,3-9H2,1-2H3,(H,17,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1
InChIKeyWFTAWXMMEICIQJ-RYUDHWBXSA-N
MW373.41 g/mol
LogP0.26
Rot. Bonds13

About (4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid

(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 170409546) has the molecular formula C16H27N3O7 and a molecular weight of 373.41 g/mol. Its IUPAC name is (4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
PubChem CID170409546
Molecular FormulaC16H27N3O7
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O
InChIInChI=1S/C16H27N3O7/c1-3-13(21)17-9-5-4-6-12(15(24)25)19-16(26)18-11(10(2)20)7-8-14(22)23/h11-12H,3-9H2,1-2H3,(H,17,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1
InChIKeyWFTAWXMMEICIQJ-RYUDHWBXSA-N
XLogP0.26
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.26
H-Bond Donors ≤ 55
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-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(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
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
(2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 134198190
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid?
The IUPAC name of (4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid (CID 170409546) is (4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid.
What is the SMILES notation for (4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid?
The canonical SMILES for (4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid is CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O.
What is the InChIKey of (4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid?
The InChIKey is WFTAWXMMEICIQJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H27N3O7/c1-3-13(21)17-9-5-4-6-12(15(24)25)19-16(26)18-11(10(2)20)7-8-14(22)23/h11-12H,3-9H2,1-2H3,(H,17,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1.
What are the key properties of (4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid?
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 373.41 g/mol, XLogP of 0.26, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 170409546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).