2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate

C14H21N5O6 — CID 155319443

IUPAC2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate
SMILESNC(=O)NCCCC(N)C(=O)O.NC(=O)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C8H8N2O3.C6H13N3O3/c9-6-3-1-5(2-4-6)7(11)13-8(10)12;7-4(5(10)11)2-1-3-9-6(8)12/h1-4H,9H2,(H2,10,12);4H,1-3,7H2,(H,10,11)(H3,8,9,12)
InChIKeyJSHNELWLUVNULV-UHFFFAOYSA-N
MW355.35 g/mol
LogP-0.65
Rot. Bonds6

About 2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate

2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate (PubChem CID 155319443) has the molecular formula C14H21N5O6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate.

Molecular Properties

Compound Name2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate
PubChem CID155319443
Molecular FormulaC14H21N5O6
Molecular Weight355.35 g/mol
Exact Mass355.15
IUPAC Name2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate
SMILESNC(=O)NCCCC(N)C(=O)O.NC(=O)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C8H8N2O3.C6H13N3O3/c9-6-3-1-5(2-4-6)7(11)13-8(10)12;7-4(5(10)11)2-1-3-9-6(8)12/h1-4H,9H2,(H2,10,12);4H,1-3,7H2,(H,10,11)(H3,8,9,12)
InChIKeyJSHNELWLUVNULV-UHFFFAOYSA-N
XLogP-0.65
TPSA213.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid
CID 173499927
calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium
CID 169088109
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid
CID 146572168
bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid
CID 46189968
potassium;[(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S)-2-amino-5-(carbamoylamino)pentanoate;hydride
CID 174823940
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 88741926
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid
CID 90459681
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate?
The IUPAC name of 2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate (CID 155319443) is 2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate.
What is the SMILES notation for 2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate?
The canonical SMILES for 2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate is NC(=O)NCCCC(N)C(=O)O.NC(=O)OC(=O)c1ccc(N)cc1.
What is the InChIKey of 2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate?
The InChIKey is JSHNELWLUVNULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3.C6H13N3O3/c9-6-3-1-5(2-4-6)7(11)13-8(10)12;7-4(5(10)11)2-1-3-9-6(8)12/h1-4H,9H2,(H2,10,12);4H,1-3,7H2,(H,10,11)(H3,8,9,12).
What are the key properties of 2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate?
2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate has a molecular weight of 355.35 g/mol, XLogP of -0.65, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate is sourced from PubChem (CID 155319443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).