(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid

C21H36N6O8 — CID 130236138

IUPAC(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](NNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O
InChIInChI=1S/C15H23N3O5.C6H13N3O3/c1-10(2)14(15(22)23)17-16-11(19)6-4-3-5-9-18-12(20)7-8-13(18)21;7-4(5(10)11)2-1-3-9-6(8)12/h7-8,10,14,17H,3-6,9H2,1-2H3,(H,16,19)(H,22,23);4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t14-;4-/m00/s1
InChIKeyDOXUTPQPKLFXPP-SZOKBQDQSA-N
MW500.55 g/mol
LogP-0.95
Rot. Bonds15

About (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid

(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid (PubChem CID 130236138) has the molecular formula C21H36N6O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid
PubChem CID130236138
Molecular FormulaC21H36N6O8
Molecular Weight500.55 g/mol
Exact Mass500.26
IUPAC Name(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](NNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O
InChIInChI=1S/C15H23N3O5.C6H13N3O3/c1-10(2)14(15(22)23)17-16-11(19)6-4-3-5-9-18-12(20)7-8-13(18)21;7-4(5(10)11)2-1-3-9-6(8)12/h7-8,10,14,17H,3-6,9H2,1-2H3,(H,16,19)(H,22,23);4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t14-;4-/m00/s1
InChIKeyDOXUTPQPKLFXPP-SZOKBQDQSA-N
XLogP-0.95
TPSA234.25 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 5-0.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid (CID 130236138) is (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid is CC(C)[C@H](NNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.NC(=O)NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid?
The InChIKey is DOXUTPQPKLFXPP-SZOKBQDQSA-N. The full InChI is InChI=1S/C15H23N3O5.C6H13N3O3/c1-10(2)14(15(22)23)17-16-11(19)6-4-3-5-9-18-12(20)7-8-13(18)21;7-4(5(10)11)2-1-3-9-6(8)12/h7-8,10,14,17H,3-6,9H2,1-2H3,(H,16,19)(H,22,23);4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t14-;4-/m00/s1.
What are the key properties of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid?
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid has a molecular weight of 500.55 g/mol, XLogP of -0.95, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-3-methylbutanoic acid is sourced from PubChem (CID 130236138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).