(2S)-2-formamidobutanedioate

C5H5NO5-2 — CID 5460069

IUPAC(2S)-2-formamidobutanedioate
SMILESO=CN[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1
InChIKeyMQUUQXIFCBBFDP-VKHMYHEASA-L
MW159.10 g/mol
LogP-4.01
Rot. Bonds5

About (2S)-2-formamidobutanedioate

(2S)-2-formamidobutanedioate (PubChem CID 5460069) has the molecular formula C5H5NO5-2 and a molecular weight of 159.10 g/mol. Its IUPAC name is (2S)-2-formamidobutanedioate.

Molecular Properties

Compound Name(2S)-2-formamidobutanedioate
PubChem CID5460069
Molecular FormulaC5H5NO5-2
Molecular Weight159.10 g/mol
Exact Mass159.02
IUPAC Name(2S)-2-formamidobutanedioate
SMILESO=CN[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1
InChIKeyMQUUQXIFCBBFDP-VKHMYHEASA-L
XLogP-4.01
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.10
LogP ≤ 5-4.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-acetyl-L-aspartate(2-)
CID 2042020
N-formyl-L-aspartic acid
CID 88052
N-[(3S)-Tetrahydro-2,5-dioxo-3-furanyl]formamide
CID 11298025
L-Ureidosuccinate
CID 5460257
Calcium N-carbamoylaspartate, DL-
CID 35676
(S)-N-(Tetrahydro-2,5-dioxo-3-furyl)formamide
CID 118093
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
2-Ureidosuccinic acid dianion
CID 21960964
n-Acetyl-d-aspartate
CID 6941837
glycyl-L-aspartate
CID 6994636
(R)-2-Formamidosuccinic acid
CID 15107959
Calcium N-carbamoylaspartate
CID 20055292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-formamidobutanedioate?
The IUPAC name of (2S)-2-formamidobutanedioate (CID 5460069) is (2S)-2-formamidobutanedioate.
What is the SMILES notation for (2S)-2-formamidobutanedioate?
The canonical SMILES for (2S)-2-formamidobutanedioate is O=CN[C@@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-formamidobutanedioate?
The InChIKey is MQUUQXIFCBBFDP-VKHMYHEASA-L. The full InChI is InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1.
What are the key properties of (2S)-2-formamidobutanedioate?
(2S)-2-formamidobutanedioate has a molecular weight of 159.10 g/mol, XLogP of -4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-formamidobutanedioate is sourced from PubChem (CID 5460069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).