(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid

C9H17N3O4 — CID 87631633

IUPAC(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-2-7(13)12-6(8(14)15)4-3-5-11-9(10)16/h6H,2-5H2,1H3,(H,12,13)(H,14,15)(H3,10,11,16)/t6-/m0/s1
InChIKeyJJPGCVASMWPAGS-LURJTMIESA-N
MW231.25 g/mol
LogP-0.59
Rot. Bonds7

About (2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid

(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid (PubChem CID 87631633) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
PubChem CID87631633
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
SMILESCCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-2-7(13)12-6(8(14)15)4-3-5-11-9(10)16/h6H,2-5H2,1H3,(H,12,13)(H,14,15)(H3,10,11,16)/t6-/m0/s1
InChIKeyJJPGCVASMWPAGS-LURJTMIESA-N
XLogP-0.59
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
CID 171116714
(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
CID 22865601
(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoic acid
CID 175894860
(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
(2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid
CID 127035774
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 175845382
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 87281357
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid (CID 87631633) is (2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid is CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid?
The InChIKey is JJPGCVASMWPAGS-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O4/c1-2-7(13)12-6(8(14)15)4-3-5-11-9(10)16/h6H,2-5H2,1H3,(H,12,13)(H,14,15)(H3,10,11,16)/t6-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid?
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid is sourced from PubChem (CID 87631633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).